Chemical Properties of 3-methylbutyl 3-(methylthio)propanoate

InChI

InChI=1S/C9H18O2S/c1-8(2)4-6-11-9(10)5-7-12-3/h8H,4-7H2,1-3H3

InChI Key

UUBYGRBYGZQQQG-UHFFFAOYSA-N

Formula

C9H18O2S

SMILES

CSCCC(=O)OCCC(C)C

Molecular Weight¹

190.30

• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I : Polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔfH°gas	-518.97	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	24.04	kJ/mol	Joback Calculated Property
ΔvapH°	63.00	kJ/mol	Relay (1.0) Calculated Property
log10WS	-1.92		Relay (1.0) Calculated Property
logPoct/wat	2.329		Crippen Calculated Property
McVol	161.460	ml/mol	McGowan Calculated Property
Pc	2374.90	kPa	Joback Calculated Property
I	[1792.00; 1792.00]
I	1792.00		NIST
I	1792.00		NIST
Tboil	507.79	K	Relay (1.0) Calculated Property
Tc	690.56	K	Relay (1.0) Calculated Property
Tfus	213.14	K	Relay (1.0) Calculated Property

Cheméo can also estimate Critical Volume, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[232.93; 518.88]	J/mol×K	[273.00; 1000.00]	Joback Predicted correlation
Equation			Y = A + B·T + C·T² + D·T³ + E·T⁴ Y is Cp,gas in J/mol×K, T in K
Coefficient A			3.80340e+01
Coefficient B			8.04350e-01
Coefficient C			-3.34200e-04
Coefficient D			1.07000e-08
Coefficient E			0.00000e+00
Temperature range, min.			273.00
Temperature range, max.			1000.00
Cp,gas	232.93	J/mol×K	273.00	Calculated Property
Cp,gas	281.24	J/mol×K	353.78	Calculated Property
Cp,gas	325.34	J/mol×K	434.56	Calculated Property
Cp,gas	365.25	J/mol×K	515.33	Calculated Property
Cp,gas	401.03	J/mol×K	596.11	Calculated Property
Cp,gas	432.68	J/mol×K	676.89	Calculated Property
Cp,gas	460.27	J/mol×K	757.67	Calculated Property
Cp,gas	483.80	J/mol×K	838.44	Calculated Property
Cp,gas	503.33	J/mol×K	919.22	Calculated Property
Cp,gas	518.88	J/mol×K	1000.00	Calculated Property

Similar Compounds

Find more compounds similar to 3-methylbutyl 3-(methylthio)propanoate.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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